1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone

C28H35N3O4 — CID 71759517

IUPAC1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone
SMILESCOc1ccc(CN2CC3(CCN(C(C)=O)CC3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)cc1
InChIInChI=1S/C28H35N3O4/c1-19(33)30-13-11-28(12-14-30)18-31(16-20-5-7-21(34-3)8-6-20)25(17-32)27-26(28)23-10-9-22(35-4)15-24(23)29(27)2/h5-10,15,25,32H,11-14,16-18H2,1-4H3/t25-/m1/s1
InChIKeyHDPDCALSCQLVED-RUZDIDTESA-N
MW477.61 g/mol
LogP3.62
Rot. Bonds5

About 1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone

1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone (PubChem CID 71759517) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone
PubChem CID71759517
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone
SMILESCOc1ccc(CN2CC3(CCN(C(C)=O)CC3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)cc1
InChIInChI=1S/C28H35N3O4/c1-19(33)30-13-11-28(12-14-30)18-31(16-20-5-7-21(34-3)8-6-20)25(17-32)27-26(28)23-10-9-22(35-4)15-24(23)29(27)2/h5-10,15,25,32H,11-14,16-18H2,1-4H3/t25-/m1/s1
InChIKeyHDPDCALSCQLVED-RUZDIDTESA-N
XLogP3.62
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone with MolForge

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Related Compounds

(1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
CID 71760371
[(1S)-1'-(cyclopropylmethyl)-7-methoxy-2-[(2-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol
CID 71759006
1-[(1S)-1'-(2-cyclopropylacetyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]butan-1-one
CID 71760633
1-[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-morpholin-4-ylethanone
CID 71758832
1-[(1S)-1-(hydroxymethyl)-7-methoxy-1',9-dimethylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-morpholin-4-ylethanone
CID 71759828
1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(2-methoxyphenyl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone
CID 71759918
[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(pyridine-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-(oxan-4-yl)methanone
CID 71758896
[(1S)-7-methoxy-1',9-dimethyl-2-(1-methylimidazol-4-yl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol
CID 71760552
cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(2-methoxyethoxy)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
CID 142450397
cyclobutyl-[(1S)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone
CID 71760081
[(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclopropylmethanone
CID 134829568
1-[(1S)-2-benzyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-phenylethanone
CID 71729867

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone (CID 71759517) is 1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone is COc1ccc(CN2CC3(CCN(C(C)=O)CC3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)cc1.
What is the InChIKey of 1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone?
The InChIKey is HDPDCALSCQLVED-RUZDIDTESA-N. The full InChI is InChI=1S/C28H35N3O4/c1-19(33)30-13-11-28(12-14-30)18-31(16-20-5-7-21(34-3)8-6-20)25(17-32)27-26(28)23-10-9-22(35-4)15-24(23)29(27)2/h5-10,15,25,32H,11-14,16-18H2,1-4H3/t25-/m1/s1.
What are the key properties of 1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone?
1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone has a molecular weight of 477.61 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 71759517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).